Cholesterol Margarate - ≥97% , CAS No.24365-37-5

CAS: 24365-37-5 Cat. No.: C303173 Molecular Weight: 639.11

GRADE & PURITY ≥97%

Synonyms

A877953 | CHOLESTERYLHEPTADECANOATE | PPQNZVDOBYGOLY-BFGJSWSOSA-N | SCHEMBL1367882 | cholest-5-en-3beta-yl heptadecanoate | Cholesterol margarate | AS-75301 | Q27157681 | (1R,3aS,3bS,7S,9aR,9bS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-1H,2H,3H,3

Storage

Room temperature,Argon charged,Desiccated

Shipped In

Normal

Overview

Product description：

17:0 cholesteryl ester (cholesteryl heptadecanoate) is a lipid present in the seeds of Persea grattisima and Chrysophyllum albidum.

Application：

17:0 cholesteryl ester (cholesteryl heptadecanoate) has been used as an internal standard in mass spectrometry imaging (MSI). It may be used:

in the egg yolk lipid extraction as an internal standard for mass spectroscopy analysis

as a reference internal standard for plasma lipid determination using thin layer chromatography (TLC)

as an external standard in liquid chromatography-tandem mass spectrometry

Specifications

Synonyms

A877953 | CHOLESTERYLHEPTADECANOATE | PPQNZVDOBYGOLY-BFGJSWSOSA-N | SCHEMBL1367882 | cholest-5-en-3beta-yl heptadecanoate | Cholesterol margarate | AS-75301 | Q27157681 | (1R, 3aS, 3bS, 7S, 9aR, 9bS, 11aR)-9a, 11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-1H, 2H, 3H, 3

Specifications & Purity

≥97%

Storage

Room temperature, Argon charged, Desiccated

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504767568
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504767568
• Canonical Smiles: CCCCCCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C
• IUPAC Name: [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] heptadecanoate
• InChIKey: PPQNZVDOBYGOLY-BFGJSWSOSA-N
• INCHI: 1S/C44H78O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-42(45)46-37-29-31-43(5)36(33-37)25-26-38-40-28-27-39(35(4)23-21-22-34(2)3)44(40,6)32-30-41(38)43/h25,34-35,37-41H,7-24,26-33H2,1-6H3/t35-,37+,38+,39-,40+,41+,43+,44-/m1/s1
• Isomeric SMILES: CCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C
• Molecular Weight: 639.11
• Reaxy-Rn: 2230293
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2230293&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Steroids and steroid derivatives
      • Subclass Steroid esters

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Steroids and steroid derivatives
• Subclass: Steroid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Cholesteryl esters
• Alternative Parents: Cholesterols and derivatives Delta-5-steroids Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Cholesteryl ester - Cholesterol - Cholestane-skeleton - Delta-5-steroid - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as cholesteryl esters. These are compounds containing an esterified cholestane moiety.
• External Descriptors: cholesterol ester

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Solubility: Solubility：Ethanol: >50 mg/mL；DMF: >50 mg/mL；Ethanol:PBS (pH 7.2) (1:10): <10μg/mL；DMSO: >50 mg/mL
• Sensitivity: Moisture sensitive
• Melt Point(°C): 76.0-82.0 °C
• Molecular Weight: 639.100 g/mol
• XLogP3: 17.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 22
• Exact Mass: 638.6 Da
• Monoisotopic Mass: 638.6 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 46
• Formal Charge: 0
• Complexity: 919.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 8
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1